title: Theoretical design of strong neutral radical-boron adducts: trisubstituted boranes as potential radical scavengers.
abstract: The conditions of formation of strong two-center one-electron bonds in neutral compounds are discussed. Both molecular orbital and valence bond analyses show that good candidates are adducts of radicals ˙AR3 (A=C, Si, Ge) of low ionization energy (IE) with boranes BX3 of high electron affinity (EA). This is confirmed by ab initio calculations. The bond energy of adducts of B(CF3)3 with various radicals ranges from 18 kcal mol(-1) for ˙CH3 to approximately 40 kcal mol(-1) for Me3Si˙, and a clear correlation with IE-EA difference is found. This allows one to expect B(CF3)3, among other fluoroboranes, to be an efficient radical scavenger.
authors.affiliation: UPMC Univ Paris 06, UMR 7616, Laboratoire de Chimie Théorique, case courrier 137, 4, place Jussieu, 75005 Paris, France.
authors.forename: Benoît
authors.initials: B
authors.lastname: Braïda
authors.forename: Etienne
authors.initials: E
authors.lastname: Derat
authors.forename: Patrick
authors.initials: P
authors.lastname: Chaquin
keywords: ab initio calculations; bond energy; boranes; one-electron bonds; radicals